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{
"id": "mp-777082",
"created_at": "2022-09-04T14:39:27.590767Z",
"structure_string": "Ti1 Ni3 Sn2 P6 O24\n1.0\n7.294935 -4.335072 0.000000\n7.294935 4.335072 0.000000\n4.718784 0.000000 7.052801\nTi Ni Sn P O\n1 3 2 6 24\ndirect\n0.850794 0.850794 0.850794 Ti\n0.149253 0.149253 0.149253 Ni\n0.352381 0.352381 0.352381 Ni\n0.645951 0.645951 0.645951 Ni\n0.002355 0.002355 0.002355 Sn\n0.501753 0.501753 0.501753 Sn\n0.747524 0.045142 0.452173 P\n0.045142 0.452173 0.747524 P\n0.543672 0.250379 0.955630 P\n0.955630 0.543672 0.250379 P\n0.250379 0.955630 0.543672 P\n0.452173 0.747524 0.045142 P\n0.316823 0.103768 0.517503 O\n0.517503 0.316823 0.103768 O\n0.904797 0.067661 0.251273 O\n0.103768 0.517503 0.316823 O\n0.823486 0.993308 0.612290 O\n0.597382 0.247878 0.444838 O\n0.067661 0.251273 0.904797 O\n0.247878 0.444838 0.597382 O\n0.399970 0.174798 0.987532 O\n0.444838 0.597382 0.247878 O\n0.752509 0.088399 0.934003 O\n0.987532 0.399970 0.174798 O\n0.993308 0.612290 0.823486 O\n0.251273 0.904797 0.067661 O\n0.569423 0.402555 0.749170 O\n0.612290 0.823486 0.993308 O\n0.749170 0.569423 0.402555 O\n0.934003 0.752509 0.088399 O\n0.402555 0.749170 0.569423 O\n0.174798 0.987532 0.399970 O\n0.896574 0.489984 0.677072 O\n0.088399 0.934003 0.752509 O\n0.489984 0.677072 0.896574 O\n0.677072 0.896574 0.489984 O\n",
"nsites": 36,
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"elements": [
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"Ni",
"Sn",
"P",
"O"
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"chemical_system": "Ni-O-P-Sn-Ti",
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"volume": 446.0765233220267,
"volume_molar": 7.462043369935187,
"formula_full": "Ti1 Ni3 Sn2 P6 O24",
"formula_reduced": "TiNi3Sn2(PO4)6",
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"spacegroup": 146
},
{
"id": "mp-23220",
"created_at": "2022-09-04T14:39:27.587043Z",
"structure_string": "Yb8 Cl16\n1.0\n6.635422 0.000000 0.000000\n0.000000 6.850638 0.000000\n0.000000 0.000000 13.047453\nYb Cl\n8 16\ndirect\n0.732334 0.044630 0.387677 Yb\n0.232334 0.955370 0.112323 Yb\n0.767666 0.544630 0.612323 Yb\n0.267666 0.455370 0.887677 Yb\n0.267666 0.955370 0.612323 Yb\n0.767666 0.044630 0.887677 Yb\n0.232334 0.455370 0.387677 Yb\n0.732334 0.544630 0.112323 Yb\n0.999879 0.237816 0.527650 Cl\n0.499879 0.762184 0.972350 Cl\n0.500121 0.737816 0.472350 Cl\n0.000121 0.262184 0.027650 Cl\n0.000121 0.762184 0.472350 Cl\n0.500121 0.237816 0.027650 Cl\n0.499879 0.262184 0.527650 Cl\n0.999879 0.737816 0.972350 Cl\n0.862841 0.879042 0.208578 Cl\n0.362841 0.120958 0.291422 Cl\n0.637159 0.379042 0.791422 Cl\n0.137159 0.620958 0.708578 Cl\n0.137159 0.120958 0.791422 Cl\n0.637159 0.879042 0.708578 Cl\n0.362841 0.620958 0.208578 Cl\n0.862841 0.379042 0.291422 Cl\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cl-Yb",
"density": 5.46395956929742,
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"formula_full": "Yb8 Cl16",
"formula_reduced": "YbCl2",
"formula_anonymous": "AB2",
"energy": -111.05488019,
"energy_per_atom": -4.627286674583334,
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"updated_at": "2021-11-28T01:34:26.090000Z",
"spacegroup": 61
},
{
"id": "mp-1218680",
"created_at": "2022-09-04T14:39:27.585790Z",
"structure_string": "Sr4 Bi11\n1.0\n7.469211 0.000000 0.000000\n1.645625 9.141864 0.000000\n3.040094 4.057871 8.250475\nSr Bi\n4 11\ndirect\n0.651379 0.058344 0.792724 Sr\n0.226597 0.909740 0.671115 Sr\n0.773403 0.090260 0.328885 Sr\n0.348621 0.941656 0.207276 Sr\n0.427997 0.329566 0.498955 Bi\n0.277954 0.328120 0.864717 Bi\n0.220931 0.264571 0.291796 Bi\n0.990924 0.324507 0.645847 Bi\n0.613856 0.335167 0.988070 Bi\n0.779069 0.735429 0.708204 Bi\n0.722046 0.671880 0.135283 Bi\n0.572003 0.670434 0.501045 Bi\n0.386144 0.664833 0.011930 Bi\n0.009076 0.675493 0.354153 Bi\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"Bi"
],
"chemical_system": "Bi-Sr",
"density": 7.808829925742778,
"density_atomic": 0.026625809602077367,
"volume": 563.3631511745539,
"volume_molar": 22.61768130246882,
"formula_full": "Sr4 Bi11",
"formula_reduced": "Sr4Bi11",
"formula_anonymous": "A4B11",
"energy": -52.86126927,
"energy_per_atom": -3.5240846180000003,
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"energy_uncorrected": -52.86126927,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.671000Z",
"spacegroup": 2
},
{
"id": "mp-1211441",
"created_at": "2022-09-04T14:39:27.582640Z",
"structure_string": "Nd46 Mg8 Ni14\n1.0\n4.980033 -8.625670 0.000000\n4.980033 8.625670 0.000000\n0.000000 0.000000 22.522659\nNd Mg Ni\n46 8 14\ndirect\n0.207485 0.414971 0.718921 Nd\n0.207485 0.792515 0.718921 Nd\n0.792515 0.585029 0.218921 Nd\n0.585029 0.792515 0.718921 Nd\n0.792515 0.207485 0.218921 Nd\n0.414971 0.207485 0.218921 Nd\n0.792111 0.584222 0.947883 Nd\n0.792111 0.207889 0.947883 Nd\n0.207889 0.415778 0.447883 Nd\n0.415778 0.207889 0.947883 Nd\n0.207889 0.792111 0.447883 Nd\n0.584222 0.792111 0.447883 Nd\n0.210745 0.421491 0.991155 Nd\n0.210745 0.789255 0.991155 Nd\n0.789255 0.578509 0.491155 Nd\n0.578509 0.789255 0.991155 Nd\n0.789255 0.210745 0.491155 Nd\n0.421491 0.210745 0.491155 Nd\n0.871296 0.742592 0.634511 Nd\n0.871296 0.128704 0.634511 Nd\n0.128704 0.257408 0.134511 Nd\n0.257408 0.128704 0.634511 Nd\n0.128704 0.871296 0.134511 Nd\n0.742592 0.871296 0.134511 Nd\n0.457762 0.915525 0.856145 Nd\n0.457762 0.542238 0.856145 Nd\n0.542238 0.084475 0.356145 Nd\n0.084475 0.542238 0.856145 Nd\n0.542238 0.457762 0.356145 Nd\n0.915525 0.457762 0.356145 Nd\n0.000000 0.000000 0.000377 Nd\n0.000000 0.000000 0.500377 Nd\n0.460088 0.920175 0.585275 Nd\n0.460088 0.539912 0.585275 Nd\n0.539912 0.079825 0.085275 Nd\n0.079825 0.539912 0.585275 Nd\n0.539912 0.460088 0.085275 Nd\n0.920175 0.460088 0.085275 Nd\n0.794665 0.589330 0.781803 Nd\n0.794665 0.205335 0.781803 Nd\n0.205335 0.410670 0.281803 Nd\n0.410670 0.205335 0.781803 Nd\n0.205335 0.794665 0.281803 Nd\n0.589330 0.794665 0.281803 Nd\n0.666667 0.333333 0.644984 Nd\n0.333333 0.666667 0.144984 Nd\n0.000000 0.000000 0.750186 Mg\n0.000000 0.000000 0.250186 Mg\n0.105639 0.211277 0.862687 Mg\n0.105639 0.894361 0.862687 Mg\n0.894361 0.788723 0.362687 Mg\n0.788723 0.894361 0.862687 Mg\n0.894361 0.105639 0.362687 Mg\n0.211277 0.105639 0.362687 Mg\n0.520961 0.041921 0.709753 Ni\n0.520961 0.479039 0.709753 Ni\n0.479039 0.958079 0.209753 Ni\n0.958079 0.479039 0.709753 Ni\n0.479039 0.520961 0.209753 Ni\n0.041921 0.520961 0.209753 Ni\n0.666667 0.333333 0.863896 Ni\n0.333333 0.666667 0.363896 Ni\n0.143229 0.286459 0.564293 Ni\n0.143229 0.856771 0.564293 Ni\n0.856771 0.713541 0.064293 Ni\n0.713541 0.856771 0.564293 Ni\n0.856771 0.143229 0.064293 Ni\n0.286459 0.143229 0.064293 Ni\n",
"nsites": 68,
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"elements": [
"Nd",
"Mg",
"Ni"
],
"chemical_system": "Mg-Nd-Ni",
"density": 6.566114525362244,
"density_atomic": 0.035142624814730745,
"volume": 1934.9721416226264,
"volume_molar": 17.13628618166193,
"formula_full": "Nd46 Mg8 Ni14",
"formula_reduced": "Nd23Mg4Ni7",
"formula_anonymous": "A4B7C23",
"energy": -324.21747599,
"energy_per_atom": -4.767904058676471,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:42.077000Z",
"spacegroup": 186
},
{
"id": "mp-1227552",
"created_at": "2022-09-04T14:39:27.580672Z",
"structure_string": "Ca8 Al4 Fe4 O20\n1.0\n5.309852 0.000000 0.000000\n0.000000 5.447503 0.000000\n0.000000 0.000000 15.042727\nCa Al Fe O\n8 4 4 20\ndirect\n0.508567 0.980927 0.105285 Ca\n0.008567 0.519073 0.394715 Ca\n0.491433 0.019073 0.605285 Ca\n0.991433 0.480927 0.894715 Ca\n0.491433 0.019073 0.894715 Ca\n0.991433 0.480927 0.605285 Ca\n0.508567 0.980927 0.394715 Ca\n0.008567 0.519073 0.105285 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.051630 0.060834 0.250000 Fe\n0.551630 0.439166 0.250000 Fe\n0.948370 0.939166 0.750000 Fe\n0.448370 0.560834 0.750000 Fe\n0.418424 0.107968 0.250000 O\n0.918424 0.392032 0.250000 O\n0.581576 0.892032 0.750000 O\n0.081576 0.607968 0.750000 O\n0.748247 0.751868 0.988614 O\n0.248247 0.748132 0.511386 O\n0.251753 0.248132 0.488614 O\n0.751753 0.251868 0.011386 O\n0.251753 0.248132 0.011386 O\n0.751753 0.251868 0.488614 O\n0.748247 0.751868 0.511386 O\n0.248247 0.748132 0.988614 O\n0.985231 0.942146 0.134990 O\n0.485231 0.557854 0.365010 O\n0.014769 0.057854 0.634990 O\n0.514769 0.442146 0.865010 O\n0.014769 0.057854 0.865010 O\n0.514769 0.442146 0.634990 O\n0.985231 0.942146 0.365010 O\n0.485231 0.557854 0.134990 O\n",
"nsites": 36,
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"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ca-Fe-O",
"density": 3.7091322936161752,
"density_atomic": 0.08273628806538394,
"volume": 435.11741754174795,
"volume_molar": 7.278717598789164,
"formula_full": "Ca8 Al4 Fe4 O20",
"formula_reduced": "Ca2AlFeO5",
"formula_anonymous": "ABC2D5",
"energy": -268.43584012,
"energy_per_atom": -7.456551114444445,
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"updated_at": "2021-11-28T01:34:32.176000Z",
"spacegroup": 62
},
{
"id": "mp-1097273",
"created_at": "2022-09-04T14:39:27.578603Z",
"structure_string": "Mg2 Zn1 Ir1\n1.0\n-5.268767 5.592930 7.919557\n5.268767 -5.592930 7.919557\n5.268767 5.592930 -7.919557\nMg Zn Ir\n2 1 1\ndirect\n0.000000 0.261691 0.261691 Mg\n0.000000 0.738309 0.738309 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ir"
],
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"density": 0.5447485508383524,
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"volume": 933.4891131270102,
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"formula_full": "Mg2 Zn1 Ir1",
"formula_reduced": "Mg2ZnIr",
"formula_anonymous": "ABC2",
"energy": -6.05601468,
"energy_per_atom": -1.51400367,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.916000Z",
"spacegroup": 71
},
{
"id": "mp-780872",
"created_at": "2022-09-04T14:39:27.577327Z",
"structure_string": "Li8 Mn8 Si8 O32\n1.0\n10.283891 0.000000 0.000000\n0.000000 5.727886 0.000000\n0.000000 0.107962 10.329427\nLi Mn Si O\n8 8 8 32\ndirect\n0.159945 0.879458 0.852063 Li\n0.340055 0.879458 0.352063 Li\n0.627764 0.636238 0.604059 Li\n0.872236 0.636238 0.104059 Li\n0.127764 0.363762 0.895941 Li\n0.372236 0.363762 0.395941 Li\n0.659945 0.120542 0.647937 Li\n0.840055 0.120542 0.147937 Li\n0.873310 0.845273 0.519472 Mn\n0.626690 0.845273 0.019472 Mn\n0.409390 0.637851 0.776883 Mn\n0.090610 0.637851 0.276883 Mn\n0.909390 0.362149 0.723117 Mn\n0.590610 0.362149 0.223117 Mn\n0.373310 0.154727 0.980528 Mn\n0.126690 0.154727 0.480528 Mn\n0.892562 0.876023 0.829829 Si\n0.607438 0.876023 0.329829 Si\n0.147486 0.625464 0.584489 Si\n0.352514 0.625464 0.084489 Si\n0.647486 0.374536 0.915511 Si\n0.852514 0.374536 0.415511 Si\n0.392562 0.123977 0.670171 Si\n0.107438 0.123977 0.170171 Si\n0.800822 0.882306 0.961751 O\n0.489382 0.892555 0.669555 O\n0.699178 0.882306 0.461751 O\n0.010618 0.892555 0.169555 O\n0.803764 0.884316 0.694402 O\n0.050218 0.853064 0.580440 O\n0.696236 0.884316 0.194402 O\n0.449782 0.853064 0.080440 O\n0.246755 0.673418 0.700654 O\n0.981048 0.636582 0.836125 O\n0.253245 0.673418 0.200654 O\n0.518952 0.636582 0.336125 O\n0.566035 0.619659 0.882194 O\n0.292169 0.582125 0.939681 O\n0.933965 0.619659 0.382194 O\n0.207831 0.582125 0.439681 O\n0.792169 0.417875 0.560319 O\n0.066035 0.380341 0.617806 O\n0.707831 0.417875 0.060319 O\n0.433965 0.380341 0.117806 O\n0.481048 0.363418 0.663875 O\n0.746755 0.326582 0.799346 O\n0.018952 0.363418 0.163875 O\n0.753245 0.326582 0.299346 O\n0.550218 0.146936 0.919560 O\n0.303764 0.115684 0.805598 O\n0.949782 0.146936 0.419560 O\n0.196236 0.115684 0.305598 O\n0.989382 0.107445 0.830445 O\n0.300822 0.117694 0.538249 O\n0.510618 0.107445 0.330445 O\n0.199178 0.117694 0.038249 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.3614369998892464,
"density_atomic": 0.09203647262345234,
"volume": 608.4544355487427,
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"formula_full": "Li8 Mn8 Si8 O32",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:35.385000Z",
"spacegroup": 14
},
{
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{
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{
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H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
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{
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{
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]
}